[4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine

C10H12N4O3S2 — CID 115335998

IUPAC[4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
SMILESNCc1nc(-c2nc(C3CCS(=O)(=O)C3)no2)cs1
InChIInChI=1S/C10H12N4O3S2/c11-3-8-12-7(4-18-8)10-13-9(14-17-10)6-1-2-19(15,16)5-6/h4,6H,1-3,5,11H2
InChIKeyFYJUWDHQEJUZRD-UHFFFAOYSA-N
MW300.37 g/mol
LogP0.55
Rot. Bonds3

About [4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine

[4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine (PubChem CID 115335998) has the molecular formula C10H12N4O3S2 and a molecular weight of 300.37 g/mol. Its IUPAC name is [4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
PubChem CID115335998
Molecular FormulaC10H12N4O3S2
Molecular Weight300.37 g/mol
Exact Mass300.04
IUPAC Name[4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
SMILESNCc1nc(-c2nc(C3CCS(=O)(=O)C3)no2)cs1
InChIInChI=1S/C10H12N4O3S2/c11-3-8-12-7(4-18-8)10-13-9(14-17-10)6-1-2-19(15,16)5-6/h4,6H,1-3,5,11H2
InChIKeyFYJUWDHQEJUZRD-UHFFFAOYSA-N
XLogP0.55
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 128847657
[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine;hydrochloride
CID 119948450
3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335898
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 115336022
[1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutyl]methanamine
CID 113311272
2-[4-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine
CID 66375015
(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901772
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 115335909
3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335833
2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115336002
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062
(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115337585

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine (CID 115335998) is [4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine is NCc1nc(-c2nc(C3CCS(=O)(=O)C3)no2)cs1.
What is the InChIKey of [4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine?
The InChIKey is FYJUWDHQEJUZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S2/c11-3-8-12-7(4-18-8)10-13-9(14-17-10)6-1-2-19(15,16)5-6/h4,6H,1-3,5,11H2.
What are the key properties of [4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine?
[4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine has a molecular weight of 300.37 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 115335998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).